- InChI
- InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2
- InChI Key
- UPMLOUAZCHDJJD-UHFFFAOYSA-N
- Formula
- C15H10N2O2
- SMILES
-
O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc
1 - Molecular Weight1
- 250.25
- CAS
- 101-68-8
- Other Names
-
- 1,1'-Methylenebis(4-isocyanatobenzene)
- 4,4'-Diisocyanate de diphenylmethane
- 4,4'-Diisocyanatodiphenylmethane
- 4,4'-Diphenylmethane diisocyanate
- 4,4'-Methylenebis[phenyl isocyanate]
- 4,4'-Methylenedi(phenylene isocyanate)
- 4,4'-Methylenedi-p-phenylene diisocyanate
- 4,4'-Methylenediphenyl diisocyanate
- 4,4'-Methylenediphenyl isocyanate
- Bis(1,4-isocyanatophenyl)methane
- Bis(4-isocyanatophenyl)methane
- Bis(p-isocyanatophenyl)methane
- Caradate 30
- Desmodur 44
- Di-(4-isocyanatophenyl)methane
- Difenil-metan-diisocianato
- Difenylmethaan-dissocyanaat
- Diphenylmethan-4,4'-diisocyanat
- Diphenylmethane 4,4'-diisocyanate
- Diphenylmethane 4,4-diisocyanate
- Diphenylmethane diisocyanate
- Diphenylmethane p,p'-diisocyanate
- Diphenylmethyl diisocyanate
- Diphenylmethylene diisocyanate
- Hylene M50
- Isocyanic acid, diphenylmethylene ester
- Isocyanic acid, methylenedi-p-phenylene ester
- Isonate
- Isonate 125 MF
- Isonate 125M
- MDI
- MDR
- Methylbisphenyl isocyanate
- Methylene bisphenyl isocyanate
- Methylene diphenyl diisocyanate
- Methylenebis[4-isocyanatobenzene]
- Methylenebis[4-phenyl isocyanate]
- Methylenebis[4-phenylene isocyanate]
- Methylenebis[p-phenyl isocyanate]
- Methylenebis[p-phenylene isocyanate]
- Methylenebisphenylene diisocyanate
- Methylenedi(p-phenyl isocyanate)
- Methylenedi(p-phenylene diisocyanate)
- Methylenedi(p-phenylene isocyanate)
- Methylenedi-p-phenyl diisocyanate
- NCI-C50668
- Nacconate 300
- Nocconate 300
- Rubinate 44
- UN 2489
- p,p'-Diphenylmethane diisocyanate
- p,p'-Methylenebis[phenyl isocyanate]
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- S°solid,1 bar : Solid phase molar entropy at standard conditions (J/mol×K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6816 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ΔcH°liquid | -6912.00 ± 54.00 | kJ/mol | NIST |
| ΔcH°solid | [-7279.00; -7276.00] | kJ/mol |
|
| ΔcH°solid | -7279.00 ± 3.30 | kJ/mol | NIST |
| ΔcH°solid | -7276.00 ± 13.00 | kJ/mol | NIST |
| ΔfH°gas | 189.00 ± 21.00 | kJ/mol | NIST |
| ΔfH°solid | [-56.00; -53.00] | kJ/mol |
|
| ΔfH°solid | -53.00 ± 3.30 | kJ/mol | NIST |
| ΔfH°solid | -56.00 ± 13.00 | kJ/mol | NIST |
| ΔvapH° | 87.14 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.66 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.212 | Crippen Calculated Property | |
| McVol | 189.190 | ml/mol | McGowan Calculated Property |
| Pc | 4002.34 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| S°solid,1 bar | [332.50; 332.50] | J/mol×K |
|
| S°solid,1 bar | 332.50 | J/mol×K | NIST |
| S°solid,1 bar | 332.50 | J/mol×K | NIST |
| Tc | 875.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tfus | 310.75 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Ttriple | [313.57; 313.57] | K |
|
| Ttriple | 313.57 ± 0.02 | K | NIST |
| Ttriple | 313.57 ± 0.02 | K | NIST |
| Ttriple | 313.57 ± 0.02 | K | NIST |
| Ttriple | 313.57 ± 0.02 | K | NIST |
Cheméo can also estimate Normal Boiling Point Temperature, Critical Volume, Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | [244.80; 313.00] | J/mol×K | [298.15; 334.00] |
|
| Cp,solid | 307.00 | J/mol×K | 298.15 | NIST |
| Cp,solid | 313.00 | J/mol×K | 300.00 | NIST |
| Cp,solid | 244.80 | J/mol×K | 334.00 | NIST |
| ΔfusH | [27.30; 27.30] | kJ/mol | [313.57; 313.60] |
|
| ΔfusH | 27.30 | kJ/mol | 313.57 | NIST |
| ΔfusH | 27.30 | kJ/mol | 313.57 | NIST |
| ΔfusH | 27.30 | kJ/mol | 313.57 | NIST |
| ΔfusH | 27.30 | kJ/mol | 313.57 | NIST |
| ΔfusH | 27.30 | kJ/mol | 313.60 | NIST |
| ΔsubH | [27.30; 27.30] | kJ/mol | [313.60; 313.60] |
|
| ΔsubH | 27.30 ± 0.10 | kJ/mol | 313.60 | NIST |
| ΔsubH | 27.30 ± 0.10 | kJ/mol | 313.60 | NIST |
| ΔvapH | [78.00; 93.80] | kJ/mol | [378.00; 486.00] |
|
| ΔvapH | 90.50 | kJ/mol | 378.00 | NIST |
| ΔvapH | 78.00 ± 2.00 | kJ/mol | 442.00 | NIST |
| ΔvapH | 93.80 | kJ/mol | 486.00 | NIST |
| ΔvapH | 90.60 | kJ/mol | 486.00 | NIST |
| ΔfusS | [87.10; 87.10] | J/mol×K | [313.57; 313.57] |
|
| ΔfusS | 87.10 | J/mol×K | 313.57 | NIST |
| ΔfusS | 87.10 | J/mol×K | 313.57 | NIST |
| ΔfusS | 87.10 | J/mol×K | 313.57 | NIST |
| ΔfusS | 87.10 | J/mol×K | 313.57 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.19; 8.22] | kPa | [442.00; 530.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.01772e+01 | |||
| Coefficient B | -2.23334e+03 | |||
| Coefficient C | -2.53280e+02 | |||
| Reference | Zalikin and Strepikheev, 1966 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 442.00 | |||
| Temperature range, max. | 530.00 | |||
| Pvap | 0.19 | kPa | 442.00 | Calculated Property |
| Pvap | 0.34 | kPa | 451.78 | Calculated Property |
| Pvap | 0.58 | kPa | 461.56 | Calculated Property |
| Pvap | 0.94 | kPa | 471.33 | Calculated Property |
| Pvap | 1.45 | kPa | 481.11 | Calculated Property |
| Pvap | 2.18 | kPa | 490.89 | Calculated Property |
| Pvap | 3.16 | kPa | 500.67 | Calculated Property |
| Pvap | 4.45 | kPa | 510.44 | Calculated Property |
| Pvap | 6.12 | kPa | 520.22 | Calculated Property |
| Pvap | 8.22 | kPa | 530.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1,1'-methylenebis[4-isocyanato-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.