- InChI
- InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2
- InChI Key
- RRAMGCGOFNQTLD-UHFFFAOYSA-N
- Formula
- C8H12N2O2
- SMILES
- O=C=NCCCCCCN=C=O
- Molecular Weight1
- 168.20
- Other Names
-
- 1,6-Diisocyanatohexane
- 1,6-Hexamethylene diisocyanate
- 1,6-Hexylene diisocyanate
- HDI
- HMDI
- Hexamethylene 1,6-diisocyanate
- Hexamethylene diisocyanate
- Hexane 1,6-diisocyanate
- Isocyanic acid, diester with 1,6-hexanediol
- Isocyanic acid, hexamethylene ester
- Metyleno-bis-fenyloizocyjanian
- NSC 11687
- Szesciometylenodwuizocyjanian
- TL 78
- ω : Acentric Factor.
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- ΔfusH : Enthalpy of fusion 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).
- n0 : Refractive Index.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- S°liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6813 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| IE | 9.88 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.174 | NCMS SOLV-DB | |
| McVol | 138.080 | ml/mol | McGowan Calculated Property |
| Pc | 2860.21 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| S°liquid | 420.10 | J/mol×K | NIST |
| Tboil | 528.15 | K | NCMS SOLV-DB |
| Tc | 720.80 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tfus | [206.15; 206.15] | K |
|
| Tfus | 206.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 206.15 | K | NCMS SOLV-DB |
| Ttriple | [206.06; 206.06] | K |
|
| Ttriple | 206.06 ± 0.01 | K | NIST |
| Ttriple | 206.06 ± 0.01 | K | NIST |
| Vc | 0.513 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
Cheméo can also estimate Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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,liquid | [294.00; 299.20] | J/mol×K | [298.00; 298.15] |
|
| Cp,liquid | 299.20 | J/mol×K | 298.00 | NIST |
| Cp,liquid | 294.00 | J/mol×K | 298.15 | NIST |
| Cp,liquid | 294.00 | J/mol×K | 298.15 | NIST |
| ΔfusH | [18.64; 18.64] | kJ/mol | [206.06; 206.10] |
|
| ΔfusH | 18.64 | kJ/mol | 206.06 | NIST |
| ΔfusH | 18.64 | kJ/mol | 206.06 | NIST |
| ΔfusH | 18.64 | kJ/mol | 206.06 | NIST |
| ΔfusH | 18.64 | kJ/mol | 206.10 | NIST |
| Pvap | 4.00e-03 | kPa | 298.15 | NCMS SOLV-DB |
| n0 | 1.45200 | 298.15 | NCMS SOLV-DB | |
| ΔfusS | [90.46; 90.46] | J/mol×K | [206.06; 206.06] |
|
| ΔfusS | 90.46 | J/mol×K | 206.06 | NIST |
| ΔfusS | 90.46 | J/mol×K | 206.06 | NIST |
| ΔfusS | 90.46 | J/mol×K | 206.06 | NIST |
Similar Compounds
Find more compounds similar to Hexane, 1,6-diisocyanato-.
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
- Joback Method
- McGowan Method
- NIST Webbook
- NCMS SOLV-DB
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