- 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
- 168.19
- CAS
- 822-06-0
- Other Names
-
- Isocyanic acid, hexamethylene ester
- Hexamethylene diisocyanate
- Hexane 1,6-diisocyanate
- 1,6-Diisocyanatohexane
- 1,6-Hexamethylene diisocyanate
- 1,6-Hexylene diisocyanate
- Hexamethylene 1,6-diisocyanate
- HMDI
- Isocyanic acid, diester with 1,6-hexanediol
- Metyleno-bis-fenyloizocyjanian
- Szesciometylenodwuizocyjanian
- TL 78
- HDI
- NSC 11687
- ω : Acentric Factor.
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6212 | Relay (... Calculated Property | |
| ΔfG° | 56.54 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -237.55 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 59.85 | kJ/mol | Relay (... Calculated Property |
| IE | 9.88 | eV | Relay (... Calculated Property |
| log10WS | -2.40 | Relay (... Calculated Property | |
| logPoct/wat | 1.218 | Crippen Calculated Property | |
| McVol | 138.080 | ml/mol | McGowan Calculated Property |
| Pc | 2960.12 | kPa | Joback Calculated Property |
| S°liquid | 420.10 | J/mol×K | NIST |
| Tboil | 496.05 | K | Relay (... Calculated Property |
| Tc | 656.77 | K | Relay (... Calculated Property |
| Tfus | 301.43 | K | Relay (... Calculated Property |
| Ttriple | 206.06 ± 0.01 | K | NIST |
| Vc | 0.518 | m3/kmol | Relay (... Calculated Property |
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 | 206.10 | NIST |
| 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 |
Similar Compounds
Find more compounds similar to Hexane, 1,6-diisocyanato-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) ⚠️ Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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